2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

C12H15ClN2O4S — CID 22012946

IUPAC2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H15ClN2O4S/c1-14-4-6-15(7-5-14)20(18,19)9-2-3-11(13)10(8-9)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyPXQSTAPXZKXDIT-UHFFFAOYSA-N
MW318.78 g/mol
LogP0.97
Rot. Bonds3

About 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 22012946) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID22012946
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H15ClN2O4S/c1-14-4-6-15(7-5-14)20(18,19)9-2-3-11(13)10(8-9)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyPXQSTAPXZKXDIT-UHFFFAOYSA-N
XLogP0.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
2-chloro-N,N-diethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969320
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-methylpiperidin-4-yl)benzamide
CID 56699203
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 99969341
1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
CID 66391343
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969454
2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969383
N-(3-chloro-4-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968879

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 22012946) is 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is PXQSTAPXZKXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-14-4-6-15(7-5-14)20(18,19)9-2-3-11(13)10(8-9)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 318.78 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 22012946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).